(1S,5R,7R)-4-oxo-3-(propan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase ID: 202063
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)O)C=C3)C(C)C
• Canonical SMILES: CC(N1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)O)C
• InChI: InChI=1S/C12H15NO4/c1-6(2)13-5-12-4-3-7(17-12)8(11(15)16)9(12)10(13)14/h3-4,6-9H,5H2,1-2H3,(H,15,16)/t7-,8?,9+,12-/m1/s1
• InChIKey: PHAYITCIRICDCI-UXSTWLAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,7R)-4-oxo-3-(propan-2-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC Traditional name: (1S,5R,7R)-3-isopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid

Database IDs

• PubChem SID: 164257973
• PubChem CID: 16399985

CALCULATED PROPERTIES

• Acid pKa: 4.1661654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4218459
• LogD (pH = 7.4): -3.1272786
• Log P: -0.071088016
• Molar Refractivity: 59.1189 cm^3
• Polarizability: 22.913713 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds